5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 389917
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-23-18(11-17(22-23)14-6-3-2-4-7-14)19(26)24-8-5-9-25-16(13-24)10-15(12-20)21-25/h2-4,6-7,10-11H,5,8-9,13H2,1H3
• InChIKey: PZTFGZMLGGXTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-(2-methyl-5-phenylpyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.854876
• LogD (pH = 7.4): 1.8548906
• Log P: 1.8548907
• Molar Refractivity: 120.1144 cm^3
• Polarizability: 37.559174 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.5
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 2